4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride

C44H45ClF4N2O3 — CID 167656759

IUPAC4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
SMILESCC1(CN)CCCC1.CC1(CNC(=O)c2ccc(C#Cc3ccc(F)cc3F)cc2)CCCC1.Cl.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2NO.C15H8F2O2.C7H15N.ClH/c1-22(12-2-3-13-22)15-25-21(26)18-8-5-16(6-9-18)4-7-17-10-11-19(23)14-20(17)24;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;1-7(6-8)4-2-3-5-7;/h5-6,8-11,14H,2-3,12-13,15H2,1H3,(H,25,26);2-3,5-9H,(H,18,19);2-6,8H2,1H3;1H
InChIKeyCEKUBXZISNYVFX-UHFFFAOYSA-N
MW761.30 g/mol
LogP9.68
Rot. Bonds5

About 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride

4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride (PubChem CID 167656759) has the molecular formula C44H45ClF4N2O3 and a molecular weight of 761.30 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
PubChem CID167656759
Molecular FormulaC44H45ClF4N2O3
Molecular Weight761.30 g/mol
Exact Mass760.31
IUPAC Name4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
SMILESCC1(CN)CCCC1.CC1(CNC(=O)c2ccc(C#Cc3ccc(F)cc3F)cc2)CCCC1.Cl.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1
InChIInChI=1S/C22H21F2NO.C15H8F2O2.C7H15N.ClH/c1-22(12-2-3-13-22)15-25-21(26)18-8-5-16(6-9-18)4-7-17-10-11-19(23)14-20(17)24;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;1-7(6-8)4-2-3-5-7;/h5-6,8-11,14H,2-3,12-13,15H2,1H3,(H,25,26);2-3,5-9H,(H,18,19);2-6,8H2,1H3;1H
InChIKeyCEKUBXZISNYVFX-UHFFFAOYSA-N
XLogP9.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.30
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
CID 167586430
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
CID 162688623
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-fluoro-2-methyl-N-[(1-methylcyclobutyl)methyl]benzamide
CID 103820345
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
4-fluoro-N-[(1-methylcyclobutyl)methyl]-3-(trifluoromethyl)benzamide
CID 103737493
N-[(1-methylcyclopentyl)methyl]-4-sulfamoylbenzamide
CID 63821642
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride (CID 167656759) is 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride is CC1(CN)CCCC1.CC1(CNC(=O)c2ccc(C#Cc3ccc(F)cc3F)cc2)CCCC1.Cl.O=C(O)c1ccc(C#Cc2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride?
The InChIKey is CEKUBXZISNYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO.C15H8F2O2.C7H15N.ClH/c1-22(12-2-3-13-22)15-25-21(26)18-8-5-16(6-9-18)4-7-17-10-11-19(23)14-20(17)24;16-13-8-7-11(14(17)9-13)4-1-10-2-5-12(6-3-10)15(18)19;1-7(6-8)4-2-3-5-7;/h5-6,8-11,14H,2-3,12-13,15H2,1H3,(H,25,26);2-3,5-9H,(H,18,19);2-6,8H2,1H3;1H.
What are the key properties of 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride?
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride has a molecular weight of 761.30 g/mol, XLogP of 9.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride is sourced from PubChem (CID 167656759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).